2-Cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
Basic information
- CAS
731002-11-2- Standard SMILES
Cc1cc(C=C(C#N)C(=O)O)c(C)n1CCC(C)C- InChIKey
JAHBSGYGDLNZDD-UHFFFAOYSA-N- Molecular formula
- C15H20N2O2
- Average molar mass
- 260.33 g/mol
- Monoisotopic mass
- 260.15247789
Names & identifiers
- Preferred name
- 2-Cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
- IUPAC
- 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
Names & synonyms
GEB00211AKOS034467583
Database identifiers
- CAS
731002-11-2- PubChem CID
- 3369280
- EC Number
- 154-823-6
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 406
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Compound notes
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